5-[(2,4-dichlorophenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one

C16H14Cl2N4O3S — CID 27377607

IUPAC5-[(2,4-dichlorophenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn([C@H]3CCS(=O)(=O)C3)c2ncn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2N4O3S/c17-11-2-1-10(14(18)5-11)7-21-9-19-15-13(16(21)23)6-20-22(15)12-3-4-26(24,25)8-12/h1-2,5-6,9,12H,3-4,7-8H2/t12-/m0/s1
InChIKeyAUIYENQAWRHKFC-LBPRGKRZSA-N
MW413.29 g/mol
LogP2.31
Rot. Bonds3

About 5-[(2,4-dichlorophenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one

5-[(2,4-dichlorophenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 27377607) has the molecular formula C16H14Cl2N4O3S and a molecular weight of 413.29 g/mol. Its IUPAC name is 5-[(2,4-dichlorophenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[(2,4-dichlorophenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID27377607
Molecular FormulaC16H14Cl2N4O3S
Molecular Weight413.29 g/mol
Exact Mass412.02
IUPAC Name5-[(2,4-dichlorophenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn([C@H]3CCS(=O)(=O)C3)c2ncn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2N4O3S/c17-11-2-1-10(14(18)5-11)7-21-9-19-15-13(16(21)23)6-20-22(15)12-3-4-26(24,25)8-12/h1-2,5-6,9,12H,3-4,7-8H2/t12-/m0/s1
InChIKeyAUIYENQAWRHKFC-LBPRGKRZSA-N
XLogP2.31
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichlorophenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[(2,4-dichlorophenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one (CID 27377607) is 5-[(2,4-dichlorophenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[(2,4-dichlorophenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[(2,4-dichlorophenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cnn([C@H]3CCS(=O)(=O)C3)c2ncn1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 5-[(2,4-dichlorophenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is AUIYENQAWRHKFC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H14Cl2N4O3S/c17-11-2-1-10(14(18)5-11)7-21-9-19-15-13(16(21)23)6-20-22(15)12-3-4-26(24,25)8-12/h1-2,5-6,9,12H,3-4,7-8H2/t12-/m0/s1.
What are the key properties of 5-[(2,4-dichlorophenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one?
5-[(2,4-dichlorophenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 413.29 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichlorophenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 27377607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).